N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 749199
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnccc2)C1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-2-20-18(24)16-10-14(12-22(16)15-7-3-4-8-15)21-17(23)13-6-5-9-19-11-13/h5-6,9,11,14-16H,2-4,7-8,10,12H2,1H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: IPEALXHQYRYMNL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-cyclopentyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.9057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4458352
• LogD (pH = 7.4): 0.2207667
• Log P: 0.614919
• 摩尔折射率: 92.1725 cm^3
• 极化性: 35.64762 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.11
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5